Listar UJI: Investigación por autoría "bdfac627-a91a-45f6-b227-0b2163ab9d47"
Mostrando ítems 21-35 de 35
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Olefin Epoxidation by Molybdenum Peroxo Compound: Molecular Mechanism Characterized by the Electron Localization Function and Catastrophe Theory
Berski, Slawomir; Ronil Sensato, Fabricio; Polo Ortiz, Victoriano; Andres, Juan; Safont Villarreal, Vicent Sixte ACS (2011-02)The oxygen atom transfer reaction from the Mimoun-type complex MoO(η2-O2)2OPH3 to ethylene C2H4 affording oxirane C2H4O has been investigated within the framework of the Bonding Evolution Theory in which the corresponding ... -
On the catalytic transfer hydrogenation of nitroarenes by a cubane-type Mo3S4 cluster hydride: disentangling the nature of the reaction mechanism
Safont Villarreal, Vicent Sixte; Sorribes, Iván; Andres, Juan; Llusar, Rosa; Oliva, Mónica; Ryzhikov, Maxim Royal Society of Chemistry (2019)Cubane-type Mo3S4 cluster hydrides decorated with phosphine ligands are active catalysts for the transfer hydrogenation of nitroarenes to aniline derivatives in the presence of formic acid (HCOOH) and triethylamine (Et3N). ... -
On the outside looking in: rethinking the molecular mechanism of 1,3-dipolar cycloadditions from the perspective of bonding evolution theory. The reaction between cyclic nitrones and ethyl acrylate
ADJIEUFACK , Abel Idrice; MBOUOMBOUO NDASSA, Ibrahim; Patouossa, I.; Joseph, KETCHA MBADCAM; Safont Villarreal, Vicent Sixte; Oliva, Mónica; Andres, Juan Royal Society of Chemistry (2017)In this work we report on the progress that has been made towards gaining an understanding of the molecular mechanism of 1,3-dipolar cycloadditions using the bonding evolution theory (BET). A detailed analysis of the flow ... -
Selective Dehydrogenation of Formic Acid Catalyzed by Air-Stable Cuboidal PN Molybdenum Sulfide Clusters
Gutiérrez-Blanco, María; Stein, Carolin A. M.; Alfonso, Carmina; Guillamón, Eva; Safont Villarreal, Vicent Sixte; Sorribes, Iván; Junge, Henrik; Beller, matthias; Llusar, Rosa Wiley (2023-09-13)Formic acid is considered as a promising hydrogen storage material in the context of a green hydrogen economy. In this work, we present a series of aminophosphino and imidazolylamino Mo3S4 cuboidal clusters which are active ... -
Spin-Crossing in the (Z)-Selective Alkyne Semihydrogenation Mechanism Catalyzed by Mo3S4 Clusters: A Density Functional Theory Exploration
Gutiérrez-Blanco, María; Algarra, Andrés G.; Guillamón, Eva; Fernández-Trujillo, M. Jesús; Oliva, Mónica; García Basallote, Manuel; Llusar, Rosa; Safont Villarreal, Vicent Sixte American Chemical Society (2024-01-04)Semihydrogenation of internal alkynes catalyzed by the air-stable imidazolyl amino [Mo3S4Cl3(ImNH2)3]+ cluster selectively affords the (Z)-alkene under soft conditions in excellent yields. Experimental results suggest a ... -
Synthesis and Structure of Trinuclear W3S4 Clusters Bearing Aminophosphine Ligands and Their Reactivity toward Halides and Pseudohalides
Beltrán Álvarez, Tomás Francisco; Pino Chamorro, Jose Angel; Fernández-Trujillo, M. Jesús; Safont Villarreal, Vicent Sixte; García Basallote, Manuel; Llusar, Rosa American Chemical Society (2014-12-31)The aminophosphine ligand (2-aminoethyl)diphenylphosphine (edpp) has been coordinated to the W3(μ-S)(μ-S)3 cluster unit to afford trimetallic complex [W3S4Br3(edpp)3]+ (1+) in a one-step synthesis process with high yields. ... -
Synthesis, Structure, and Gas-Phase Fragmentation of Trinuclear Mo3S4 Clusters Bearing Aminophosphine Ligands: A Combined Experimental and Theoretical Study
Beltrán Álvarez, Tomás Francisco; Safont Villarreal, Vicent Sixte; Llusar, Rosa Wiley (2016-10-05)Aminophosphine [Mo3S4X3(edpp)3]+ cluster complexes, 1+ (X = Cl) and 2+ (X = Br) {edpp = (2-aminoethyl)diphenylphosphine} have been quantitatively prepared by treating the [Mo3S7X6]2– anion with the edpp ligand in a one-pot ... -
Synthesis, Structure, Gas-Phase Reactivity, and Catalytic Relevance of Trinuclear Mo3S4 Clusters Bearing Terminal Hydroxo and Hydrosulfido Groups
Beltrán Álvarez, Tomás Francisco; Feliz Rodríguez, Marta; Llusar, Rosa; Safont Villarreal, Vicent Sixte; Vicent Barrera, Cristian WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim (2013-11)Molybdenum(IV) hydroxo [Mo3S4(dmpe)3(OH)3]+ (1+) and hydrosulfido [Mo3S4(dmpe)3(SH)3]+ (2+) [dmpe = 1,2-bis(dimethylphosphanyl)ethane] trimetallic cuboidal cluster complexes have been isolated in high yields by treating ... -
The Role of Solvent on the Mechanism of Proton Transfer to Hydride Complexes: The Case of the [W3PdS4H3(dmpe)3(CO)]+ Cubane Cluster
Algarra, Andrés G.; García Basallote, Manuel; Feliz Rodríguez, Marta; Fernández-Trujillo, M. Jesús; Llusar, Rosa; Safont Villarreal, Vicent Sixte Wiley-VCH (2010)The kinetics of reaction of the [W3PdS4H3(dmpe)3(CO)]+ hydride cluster (1+) with HCl has been measured in dichloromethane, and a second-order dependence with respect to the acid is found for the initial step. In the presence ... -
Theoretical calculations on aseries of dinuclear vanadium and niobium clusters
Safont Villarreal, Vicent Sixte; Hernández Molina, Rita; Gili, Pedro; Sokolov, Maxim Elsevier (2011)Electronic structures of chalcogenide-bridged binuclear clusters of vanadium and niobium with the {M2(μ-Q2)2}4+, {M2(μ-Q)2}4+ and {M2(μ-Q)(μ-Q)2}4+ cores (Q = S, Se, Te) have been studied by density functional theory ... -
Topological Study of the Late Steps of the Artemisinin Decomposition Process: Modeling the Outcome of the Experimentally Obtained Products
Moles Tena, Pamela; Safont Villarreal, Vicent Sixte; Oliva, Mónica ACS (2010-12)By using 6,7,8-trioxabicyclo[3.2.2]nonane as the artemisinin model and dihydrated Fe(OH)2 as the heme model, we report a theoretical study of the late steps of the artemisinin decomposition process. The study offers two ... -
Two state reactivity mechanism for the rearrangement of hydrogen peroxynitrite to nitric acid
Contreras, Renato; Galván, M.; Oliva, Mónica; Safont Villarreal, Vicent Sixte; Andres, Juan; Guerra, D.; Aizman, A. Elsevier (2008)For the isomerization of HOONO to nitric acid, a spin triplet reactive intermediate <sup>3</sup>HOONO<sup>*</sup> was identified on a two state reactivity (TSR) potential energy surface. This bi-radical is postulated as ... -
Unprecedented Mo3S4 cluster-catalyzed radical C-C cross-coupling reactions of aryl alkynes and acrylates
Mateu-Campos, Juanjo; Guillamón, Eva; Safont Villarreal, Vicent Sixte; Junge, Kathrin; Junge, Henrik; Beller, matthias; Llusar, Rosa Royal Society of Chemistry (2024-01-30)A new method for the generation of benzyl radicals from terminal aromatic alkynes has been developed, which allows the direct cross coupling with acrylate derivatives. Our additive-free protocol employs air-stable diamino ... -
Unprecedented Solvent-Assisted Reactivity of Hydrido W3CuS4 Cubane Clusters: The Non-Innocent Behaviour of the Cluster-Core Unit
Algarra, Andrés G.; Feliz Rodríguez, Marta; Fernández-Trujillo, M. Jesús; Llusar, Rosa; Safont Villarreal, Vicent Sixte; Vicent Barrera, Cristian; García Basallote, Manuel Wiley (2009)Opening the cluster core: Substitution of the chloride ligand in the novel cationic cluster [W3CuS4H3Cl(dmpe)3]+ (see figure; dmpe=1,2-bis(dimethylphosphino)ethane) by acetonitrile is promoted by water addition. Kinetic ... -
Unraveling reaction mechanisms by means of Quantum Chemical Topology Analysis
Andres, Juan; González Navarrete, Patricio; Safont Villarreal, Vicent Sixte Elsevier (2014-10)A chemical reaction can be understood in terms of geometrical changes of the molecular structures and reordering of the electronic densities involved in the process; therefore, identifying structural and electronic density ...